Mrv1572004261618242D 105104 0 0 0 0 999 V2000 -3.9552 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -3.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -3.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -2.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 0.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 6.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 5.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 8.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 3.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 6.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 3.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 0.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 7.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 5.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 5.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 3.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0487 4.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 3.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 4.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 3.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -1.8711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 17 2 0 0 0 0 21 18 2 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 25 2 0 0 0 0 29 26 2 0 0 0 0 30 27 2 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 30 1 0 0 0 0 36 33 2 0 0 0 0 37 34 2 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 2 0 0 0 0 45 42 2 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 48 45 1 0 0 0 0 49 46 1 0 0 0 0 50 47 1 0 0 0 0 51 48 1 0 0 0 0 52 49 2 0 0 0 0 53 50 2 0 0 0 0 54 51 2 0 0 0 0 55 52 1 0 0 0 0 56 53 1 0 0 0 0 57 54 1 0 0 0 0 58 55 1 0 0 0 0 59 56 1 0 0 0 0 60 57 1 0 0 0 0 61 58 1 0 0 0 0 64 62 1 0 0 0 0 64 63 1 0 0 0 0 65 59 1 0 0 0 0 66 60 1 0 0 0 0 67 61 1 0 0 0 0 68 65 2 0 0 0 0 69 66 2 0 0 0 0 70 67 2 0 0 0 0 71 62 1 0 0 0 0 71 65 1 0 0 0 0 72 63 1 0 0 0 0 72 66 1 0 0 0 0 73 64 1 0 0 0 0 73 67 1 0 0 0 0 74 7 1 0 0 0 0 75 8 1 0 0 0 0 76 10 1 0 0 0 0 77 11 1 0 0 0 0 78 16 1 0 0 0 0 79 17 1 0 0 0 0 80 18 1 0 0 0 0 81 19 1 0 0 0 0 82 20 1 0 0 0 0 83 21 1 0 0 0 0 84 25 1 0 0 0 0 85 26 1 0 0 0 0 86 27 1 0 0 0 0 87 28 1 0 0 0 0 88 29 1 0 0 0 0 89 30 1 0 0 0 0 90 33 1 0 0 0 0 91 34 1 0 0 0 0 92 36 1 0 0 0 0 93 37 1 0 0 0 0 94 40 1 0 0 0 0 95 41 1 0 0 0 0 96 42 1 0 0 0 0 97 43 1 0 0 0 0 98 44 1 0 0 0 0 99 45 1 0 0 0 0 100 49 1 0 0 0 0 101 50 1 0 0 0 0 102 51 1 0 0 0 0 103 52 1 0 0 0 0 104 53 1 0 0 0 0 105 54 1 0 0 0 0 M END > CHEM039778 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])CC([H])=C([H])CCC(=O)OCC(COC(=O)CCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC)OC(=O)CCCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C67H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,9,12-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,36-33-,37-34+,43-40+,44-41+,45-42+,52-49+,53-50+,54-51+ > BIMRUUBGKLOKIW-XXEQVYHCSA-N > C67H98O6 > 999.515 > 998.736340876 > 3 > 171 > 121.5191826497001 > 0 > 0 > 0 > 0 > 3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propyl (4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 9.11 > 20.246499817666667 > -7.81 > 0 > 0 > 0 > -6.568201538186382 > 78.9 > 332.7718999999999 > 50 > 0 > 1.56e-05 g/l > 3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propyl (4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3] $$$$